Influence of the lattice constant on defects in cerium oxide
文献信息
The lattice constant has a crucial effect on the defect chemistry and defect kinetics in solid state materials. However, within density functional theory, some functionals perform badly in reproducing the experimental lattice constant. In this study, energies of defect formation, interaction and migration in the model system ceria were calculated for different lattice constants to investigate the impact on the energies. The GGA+U functional in the PBE and PBEsol parametrization as well as the hybrid functional HSE06 were applied and results are compared among these three commonly applied functionals. The results suggest a strong influence of the lattice constant on the energies especially regarding oxygen ion migration. This influence has an impact on the accurate prediction of defect properties from first principles but can also be utilized for specific tailoring of material properties by chemo-mechanical design. In addition, the issue of the correct lattice constant, which should be used in the defect calculations, is discussed in this paper.
相关文献
Mass spectrometric analysis of PTM dynamics using stable isotope labeled metabolic precursors in cell culture
Alienke van Pijkeren, Rainer Bischoff
DOI: 10.1039/C9AN01258C
DNA tetrahedron and star trigon nanostructures for target recycling detection of nucleic acid
Xifeng Chen, Bidou Wang, Guangxing Liu, Yuguo Tang, Peng Miao
DOI: 10.1039/C6AN00762G
Electrochemical sensors for rapid diagnosis of pathogens in real time
Olja Simoska, Keith J. Stevenson
DOI: 10.1039/C9AN01747J
Establishment of an immunofiltration strip for the detection of 17β-estradiol based on the photothermal effect of black phosphorescence
Lixia Lu, Minglu Wang, Dan Zhang, Hongyan Zhang
DOI: 10.1039/C9AN01495K
Soft-trilinear constraints for improved quantitation in multivariate curve resolution
Hamid Abdollahi, Paul J. Gemperline
DOI: 10.1039/C8AN00615F
Orderly nucleic acid aggregates by electrostatic self-assembly in single cells for miRNA detection and visualizing
Yuanyuan Wang, Zhaopeng Yu, Zhen Zhang, Shusheng Zhang
DOI: 10.1039/C6AN00160B
Expression pattern of androgen receptors, AR-V7 and AR-567es, in circulating tumor cells and paired plasma-derived extracellular vesicles in metastatic castration resistant prostate cancer
Areti Strati, Martha Zavridou, Evangelos Bournakis, Sophia Mastoraki, Evi Lianidou
DOI: 10.1039/C9AN00999J
Feature engineering applied to intraoperative in vivo Raman spectroscopy sheds light on molecular processes in brain cancer: a retrospective study of 65 patients
Rajeev Yadav, Rajeev Agarwal, Samuel Kadoury, Dominique Trudel, Marie-Christine Guiot, Kevin Petrecca
DOI: 10.1039/C9AN01144G
Adaptive use of a personal glucose meter (PGM) for acute biotoxicity assessment based on the glucose consumption of microbes
Yuan Yu, Jie Shen, Jinfang Zhi
DOI: 10.1039/C5AN02478A
Biosensor surface functionalization by a simple photochemical immobilization of antibodies: experimental characterization by mass spectrometry and surface enhanced Raman spectroscopy
Bartolomeo Della Ventura, Martina Banchelli, Riccardo Funari, Anna Illiano, Marella De Angelis, Paola Taroni, Angela Amoresano, Paolo Matteini, Raffaele Velotta
DOI: 10.1039/C9AN00443B
您可能还喜欢
6-氯-2H-1,4-苯并噁嗪-3(4H)-酮(CAS号:7652-29-1)应用于哪些行业?
6-氯-2H-1,4-苯并噁嗪-3(4H)-酮主要应用于医药、农药和聚合物等领域。在医药领域,该化合物可用于合成抗菌药物;在农药领域,可用作杀虫剂的中间体;在聚...
活性氧化铝(CAS号:1302-74-5)应用于哪些行业?
活性氧化铝广泛应用于医药、聚合物、传感器、半导体和催化等领域。在医药行业,活性氧化铝用作吸附剂和干燥剂,有助于去除杂质和水分。在聚合物行业,它用作增白剂和抗结块...
什么是硅胶(CAS号:112926-00-8)?
硅胶(Silica gel, pptd.,cryst.-free)是一种无定形、多孔的硅酸盐材料,主要成分为二氧化硅(SiO₂)。其结构由硅氧四面体构成,通过酸...
二乙基甲基一氢硅烷(CAS号:760-32-7)的主要用途是什么?
二乙基甲基一氢硅烷主要用于有机合成、表面处理以及作为溶剂。它还被用作合成其他硅烷化合物的原料,以及在涂料、粘合剂和密封剂中的应用。
在合成中是否有N-花生四烯酰基甘氨酸(CAS号:179113-91-8)的替代品?
在合成过程中,可以考虑使用类似结构的化合物作为替代品,例如N-亚油酰基甘氨酸或N-花生二烯酰基甘氨酸。这些替代品在结构上有类似的双键位置,但可能具有不同的物理化...
在合成中是否有1-(4-甲氧基苯基)丙烷-1,2-二酮(CAS号:10557-27-4)的替代品?
在合成过程中,可以考虑使用类似结构的化合物作为替代品,例如1-(3-甲氧基苯基)丙烷-1,2-二酮或1-(4-羟基苯基)丙烷-1,2-二酮。这些替代品具有相似的...
N-(4-氨基-1-苄基-3-羟基-5-苯基戊基)-3-甲基-2-(2-氧代四氢嘧啶-1-基)-丁酰胺 5-氧代吡咯烷-2-甲酸(CAS号:192726-06-0)通常如何合成?
该化合物通常通过一系列复杂的有机合成步骤获得。首先,通过芳香族化合物的羟基化反应获得羟基化产物,然后通过酰化反应形成酰胺中间体,最后通过环化反应得到目标产物。常...
(S)-2-氨基-3-喹啉-2-丙酸(CAS号:161513-46-8)的市场或研究趋势如何?
该化合物作为生物活性化合物,尤其是在药物化学领域表现出色。近年来,随着对新型抗炎、抗病毒和抗癌药物的研究增加,其市场和研究趋势持续增长。此外,其在神经科学领域的...
核黄素磷酸钠(CAS号:130-40-5)安全吗?
核黄素磷酸钠在常规使用条件下安全,但高剂量可能引起刺激性反应。操作时需佩戴防护手套和护目镜,避免吸入粉尘。若接触皮肤或眼睛,应立即用大量清水冲洗。急救时需根据接...
盐酸丙胺卡因杂质A(EP) 标准品(CAS号:19281-31-3)通常如何合成?
盐酸丙胺卡因杂质A(EP) 标准品可通过重氮化反应和随后的酰胺化反应合成。首先,利用氯化反应将苯环上的氢原子转化为氯原子,然后通过芳香族重氮化反应引入氨基,最后...
来源期刊
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.












![1,2-Diphenyl-4-[2-(phenylsulfinyl)ethyl]-3,5-pyrazolidinedione structure 1,2-Diphenyl-4-[2-(phenylsulfinyl)ethyl]-3,5-pyrazolidinedione structure](https://cnstatic.chemtradehub.com/structs/57-/57-96-5-efcc.webp)

